CID 5289076

Oxiranpseudoglucose

Structural Information

Molecular Formula
C7H12O5
SMILES
C1[C@@H]([C@H]([C@@H]([C@]2([C@@H]1O2)CO)O)O)O
InChI
InChI=1S/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4+,5+,6-,7+/m0/s1
InChIKey
BDIDRHMZXLEMIZ-CXNFULCWSA-N
Compound name
(1S,2S,3R,4S,6R)-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.06847 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.075746 133.2
[M+Na]+ 199.057688 143.2
[M-H]- 175.061194 134.7
[M+NH4]+ 194.102293 148.2
[M+K]+ 215.031628 141.2
[M+H-H2O]+ 159.065730 129.9
[M+HCOO]- 221.066671 147.5
[M+CH3COO]- 235.082321 174.0
[M+Na-2H]- 197.043136 140.3
[M]+ 176.06792142 134.9
[M]- 176.06901858 134.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.